5-[6-[4-(2-hydroxypropan-2-yl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile

C27H26N4O3 — CID 118537384

IUPAC5-[6-[4-(2-hydroxypropan-2-yl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile
SMILESCC(C)(O)c1ccc(-c2cc3c(-c4ccc(OC5CCOCC5)c(C#N)c4)ncnc3[nH]2)cc1
InChIInChI=1S/C27H26N4O3/c1-27(2,32)20-6-3-17(4-7-20)23-14-22-25(29-16-30-26(22)31-23)18-5-8-24(19(13-18)15-28)34-21-9-11-33-12-10-21/h3-8,13-14,16,21,32H,9-12H2,1-2H3,(H,29,30,31)
InChIKeyXKOFZEQBVZTDKP-UHFFFAOYSA-N
MW454.53 g/mol
LogP4.95
Rot. Bonds5

About 5-[6-[4-(2-hydroxypropan-2-yl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile

5-[6-[4-(2-hydroxypropan-2-yl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile (PubChem CID 118537384) has the molecular formula C27H26N4O3 and a molecular weight of 454.53 g/mol. Its IUPAC name is 5-[6-[4-(2-hydroxypropan-2-yl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile.

Molecular Properties

Compound Name5-[6-[4-(2-hydroxypropan-2-yl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile
PubChem CID118537384
Molecular FormulaC27H26N4O3
Molecular Weight454.53 g/mol
Exact Mass454.20
IUPAC Name5-[6-[4-(2-hydroxypropan-2-yl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile
SMILESCC(C)(O)c1ccc(-c2cc3c(-c4ccc(OC5CCOCC5)c(C#N)c4)ncnc3[nH]2)cc1
InChIInChI=1S/C27H26N4O3/c1-27(2,32)20-6-3-17(4-7-20)23-14-22-25(29-16-30-26(22)31-23)18-5-8-24(19(13-18)15-28)34-21-9-11-33-12-10-21/h3-8,13-14,16,21,32H,9-12H2,1-2H3,(H,29,30,31)
InChIKeyXKOFZEQBVZTDKP-UHFFFAOYSA-N
XLogP4.95
TPSA104.05 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.53
LogP ≤ 54.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[6-[4-(2-hydroxypropan-2-yl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile?
The IUPAC name of 5-[6-[4-(2-hydroxypropan-2-yl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile (CID 118537384) is 5-[6-[4-(2-hydroxypropan-2-yl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile.
What is the SMILES notation for 5-[6-[4-(2-hydroxypropan-2-yl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile?
The canonical SMILES for 5-[6-[4-(2-hydroxypropan-2-yl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile is CC(C)(O)c1ccc(-c2cc3c(-c4ccc(OC5CCOCC5)c(C#N)c4)ncnc3[nH]2)cc1.
What is the InChIKey of 5-[6-[4-(2-hydroxypropan-2-yl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile?
The InChIKey is XKOFZEQBVZTDKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N4O3/c1-27(2,32)20-6-3-17(4-7-20)23-14-22-25(29-16-30-26(22)31-23)18-5-8-24(19(13-18)15-28)34-21-9-11-33-12-10-21/h3-8,13-14,16,21,32H,9-12H2,1-2H3,(H,29,30,31).
What are the key properties of 5-[6-[4-(2-hydroxypropan-2-yl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile?
5-[6-[4-(2-hydroxypropan-2-yl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile has a molecular weight of 454.53 g/mol, XLogP of 4.95, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[6-[4-(2-hydroxypropan-2-yl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile is sourced from PubChem (CID 118537384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).